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PmV2SiO8

Alexandria ALEX

Alex-ID: agm004890953 · Space group: P-3m1 (#164)

Basic Information

Formula
PmV2SiO8
Alex-ID
agm004890953
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
163.78
ų
Cell a
5.6690
Å
Cell b
5.6690
Å
Cell c
5.8846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmV2SiO8
Pm
1.00 · 8.3%
V
2.00 · 16.7%
Si
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4133
eV/atom
Formation energy
-2.6142
eV/atom
Corrected total energy
-99.4466
eV
Raw total energy
-90.4643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2266
Total magnetisation
1.0002
μB

Additional Information

Prototype ID

ABC2D8_442_spg164

Decomposition

VO2 PmVO4 SiO2

Computed at

2023-01-07 09:16:32.024435

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004890953).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004890953
data_agm004890953
_cell_length_a     5.66895
_cell_length_b     5.66895
_cell_length_c     5.88460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       163.77719
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  V1 V 0.66667 0.33333 0.90095 1.00000
  V2 V 0.33333 0.66667 0.09905 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  O1 O 0.85006 0.70012 0.81433 1.00000
  O2 O 0.29988 0.14994 0.81433 1.00000
  O3 O 0.85006 0.14994 0.81433 1.00000
  O4 O 0.14994 0.29988 0.18567 1.00000
  O5 O 0.70012 0.85006 0.18567 1.00000
  O6 O 0.14994 0.85006 0.18567 1.00000
  O7 O 0.66667 0.33333 0.17822 1.00000
  O8 O 0.33333 0.66667 0.82178 1.00000
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